chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one

C29H48ClN3O2S — CID 142247486

IUPACchloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one
SMILESC=C(CCC)SC(=C)C(=O)C1CCNCC1.C=Cc1oc(C2CCNCC2)nc1/C=C\C.CC.CCl
InChIInChI=1S/C13H18N2O.C13H21NOS.C2H6.CH3Cl/c1-3-5-11-12(4-2)16-13(15-11)10-6-8-14-9-7-10;1-4-5-10(2)16-11(3)13(15)12-6-8-14-9-7-12;2*1-2/h3-5,10,14H,2,6-9H2,1H3;12,14H,2-9H2,1H3;1-2H3;1H3/b5-3-;;;
InChIKeyFSUYMMMHBPLDCC-FEMJVSHYSA-N
MW538.24 g/mol
LogP7.81
Rot. Bonds9

About chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one

chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one (PubChem CID 142247486) has the molecular formula C29H48ClN3O2S and a molecular weight of 538.24 g/mol. Its IUPAC name is chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Namechloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one
PubChem CID142247486
Molecular FormulaC29H48ClN3O2S
Molecular Weight538.24 g/mol
Exact Mass537.32
IUPAC Namechloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one
SMILESC=C(CCC)SC(=C)C(=O)C1CCNCC1.C=Cc1oc(C2CCNCC2)nc1/C=C\C.CC.CCl
InChIInChI=1S/C13H18N2O.C13H21NOS.C2H6.CH3Cl/c1-3-5-11-12(4-2)16-13(15-11)10-6-8-14-9-7-10;1-4-5-10(2)16-11(3)13(15)12-6-8-14-9-7-12;2*1-2/h3-5,10,14H,2,6-9H2,1H3;12,14H,2-9H2,1H3;1-2H3;1H3/b5-3-;;;
InChIKeyFSUYMMMHBPLDCC-FEMJVSHYSA-N
XLogP7.81
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.24
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one with MolForge

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Related Compounds

5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole
CID 89901258
4-[(Z)-3-chloroprop-1-enyl]-5-methyl-2-piperidin-4-yl-1,3-oxazole
CID 143792230
carbanide;2-piperidin-4-yl-5H-1,3-benzoxazol-5-ide;tungsten(2+)
CID 155572340

Frequently Asked Questions

What is the IUPAC name of chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one?
The IUPAC name of chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one (CID 142247486) is chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one.
What is the SMILES notation for chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one?
The canonical SMILES for chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one is C=C(CCC)SC(=C)C(=O)C1CCNCC1.C=Cc1oc(C2CCNCC2)nc1/C=C\C.CC.CCl.
What is the InChIKey of chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one?
The InChIKey is FSUYMMMHBPLDCC-FEMJVSHYSA-N. The full InChI is InChI=1S/C13H18N2O.C13H21NOS.C2H6.CH3Cl/c1-3-5-11-12(4-2)16-13(15-11)10-6-8-14-9-7-10;1-4-5-10(2)16-11(3)13(15)12-6-8-14-9-7-12;2*1-2/h3-5,10,14H,2,6-9H2,1H3;12,14H,2-9H2,1H3;1-2H3;1H3/b5-3-;;;.
What are the key properties of chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one?
chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one has a molecular weight of 538.24 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethane;5-ethenyl-2-piperidin-4-yl-4-[(Z)-prop-1-enyl]-1,3-oxazole;2-pent-1-en-2-ylsulfanyl-1-piperidin-4-ylprop-2-en-1-one is sourced from PubChem (CID 142247486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).